3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium

C14H10N2O2 — CID 25154872

IUPAC3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium
SMILES[O-][n+]1onc2ccc(/C=C/c3ccccc3)cc21
InChIInChI=1S/C14H10N2O2/c17-16-14-10-12(8-9-13(14)15-18-16)7-6-11-4-2-1-3-5-11/h1-10H/b7-6+
InChIKeyAURGNRKEXHVPOH-VOTSOKGWSA-N
MW238.25 g/mol
LogP2.63
Rot. Bonds2

About 3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium

3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium (PubChem CID 25154872) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium.

Molecular Properties

Compound Name3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium
PubChem CID25154872
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium
SMILES[O-][n+]1onc2ccc(/C=C/c3ccccc3)cc21
InChIInChI=1S/C14H10N2O2/c17-16-14-10-12(8-9-13(14)15-18-16)7-6-11-4-2-1-3-5-11/h1-10H/b7-6+
InChIKeyAURGNRKEXHVPOH-VOTSOKGWSA-N
XLogP2.63
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium?
The IUPAC name of 3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium (CID 25154872) is 3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium.
What is the SMILES notation for 3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium?
The canonical SMILES for 3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium is [O-][n+]1onc2ccc(/C=C/c3ccccc3)cc21.
What is the InChIKey of 3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium?
The InChIKey is AURGNRKEXHVPOH-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H10N2O2/c17-16-14-10-12(8-9-13(14)15-18-16)7-6-11-4-2-1-3-5-11/h1-10H/b7-6+.
What are the key properties of 3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium?
3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium has a molecular weight of 238.25 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-5-[(E)-2-phenylethenyl]-2,1,3-benzoxadiazol-3-ium is sourced from PubChem (CID 25154872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).